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BioLiP Library

PDB CCD ID: 6CJ
Number of entries in BioLiP: 0
Chemical formula: C33 H30 N2 O6 S
InChI: InChI=1S/C33H30N2O6S/c36-22-13-11-20(12-14-22)17-27(33(39)40)34-30(37)26-19-25(21-7-3-1-4-8-21)31(38)35-28-18-24(15-16-29(28)42-32(26)35)41-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,18-19,23,27,36H,2,5-6,9-10,17H2,(H,34,37)(H,39,40)/t27-/m0/s1
InChIKey: PTUWWNGMUPSKDC-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6
OpenEye OEToolkits 2.0.4c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)NC(Cc6ccc(cc6)O)C(=O)O
OpenEye OEToolkits 2.0.4c1ccc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC5)C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)O
ACDLabs 12.01O(C1CCCCC1)c6ccc5SC=3N(C(=O)C(c2ccccc2)=CC=3C(=O)NC(C(O)=O)Cc4ccc(O)cc4)c5c6
Name:N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine
ChEMBL: CHEMBL4526128
ZINC: ZINC000584904814
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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